| Full text | |
| Author(s): |
Vicentini, Eduardo Dias
[1]
;
de Lima Batista, Ana P.
[2]
;
Sampaio de Oliveira-Filho, Antonio G.
[1]
Total Authors: 3
|
| Affiliation: | [1] Univ Sao Paulo, Dept Quim, Lab Computac Espectroscopia & Cinet, Fac Filosofia Ciencias & Letras Ribeirao Preto, BR-14040901 Ribeirao Preto, SP - Brazil
[2] Univ Sao Paulo, Fac Filosofia Ciencias & Letras Ribeirao Preto, Lab Atividade Biol & Quim Supramol Compostos, Dept Quim, LABIQSC2, BR-14040901 Ribeirao Preto, SP - Brazil
Total Affiliations: 2
|
| Document type: | Journal article |
| Source: | Physical Chemistry Chemical Physics; v. 22, n. 29, p. 16943-16948, AUG 7 2020. |
| Web of Science Citations: | 0 |
| Abstract | |
We report a computational study of the mechanism and determination of the rate constants of the Fe + CO2 -> FeO + CO reaction, in the 1000-3000 K temperature range, at the CCSD(T)/CBS//B3LYP/def2-TZVP level of theory. The overall rate constant was obtained by a Kinetic Monte Carlo simulation. The calculated rate constant, at 2000 K, is 9.72 x 10(-13) cm(3) molecule(-1) s(-1), in agreement with experimental measurements: 2.97 x 10(-13) cm(3) molecule(-1) s(-1) {[}A. Giesen et al., Phys. Chem. Chem. Phys., 2002,4, 3665] and 1.13 x 10(-13) cm(3) molecule(-1) s(-1) {[}V. N. Smirnov, Kinet. Catal., 2008,49, 607]. Our study shows that this reaction follows a complex mechanism, with multiple reaction paths contributing to the overall rate, and that CCSD(T) accurately describes this transition metal reaction. (AU) | |
| FAPESP's process: | 15/11714-0 - Reactivity, transformation, fixation, and spectroscopy of systems involving CO2 |
| Grantee: | Antonio Gustavo Sampaio de Oliveira Filho |
| Support Opportunities: | Regular Research Grants |
| FAPESP's process: | 17/18238-4 - Catalytic C-H Activation Reactions: Computational Study Aiming Atom Efficiency in CO2 Fixation |
| Grantee: | Ana Paula de Lima Batista |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |
| FAPESP's process: | 17/11631-2 - CINE - Computational Materials Design based on Atomistic Simulations, Meso-scale, Multi-physics, and Artificial Intelligence for Energy Applications |
| Grantee: | Juarez Lopes Ferreira da Silva |
| Support Opportunities: | Research Grants - Applied Research Centers Program |